3-tert-Butyl-1-phenyl-2-pyrazolin-5-one
TL;DR: 3-tert-Butyl-1-phenyl-2-pyrazolin-5-one (CAS 7529-33-1) is a chemical compound with molecular formula C13H16N2O and molecular weight 216.13 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
5-tert-butyl-2-phenyl-4H-pyrazol-3-one
Also Known As: 3-tert-Butyl-1-phenyl-2-pyrazolin-5-one, Maybridge1_001591, 5-tert-butyl-2-phenyl-4H-pyrazol-3-one, 3-(tert-Butyl)-1-phenyl-1H-pyrazol-5(4H)-one, 3-tert-Butyl-1-phenyl-1H-pyrazol-5(4H)-one
| Molecular Formula | C13H16N2O |
|---|---|
| Molecular Weight | 216.13 g/mol |
| LogP | 2.7 |
| Topological Polar Surface Area | 32.7 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 2 |
| Exact Mass | 216.12627 |
| Heavy Atoms | 16 |
| Complexity | 308.0 |
Chemical Identifiers
| CAS Number | 7529-33-1 |
|---|---|
| SMILES | CC(C)(C)C1=NN(C(=O)C1)C2=CC=CC=C2 |
| InChIKey | NOSULZKBEJXMKJ-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 3 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
3-tert-Butyl-1-phenyl-2-pyrazolin-5-one (CAS 7529-33-1), with molecular formula C13H16N2O and molecular weight 216.13 g/mol. IUPAC: 5-tert-butyl-2-phenyl-4H-pyrazol-3-one.
Chemical Property Profile of 3-tert-Butyl-1-phenyl-2-pyrazolin-5-one
Property Insights of 3-tert-Butyl-1-phenyl-2-pyrazolin-5-one
The XLogP value of 2.7 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 3-tert-Butyl-1-phenyl-2-pyrazolin-5-one. With a topological polar surface area (TPSA) of 32.7 Ų, 3-tert-Butyl-1-phenyl-2-pyrazolin-5-one exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 3-tert-Butyl-1-phenyl-2-pyrazolin-5-one has 0 hydrogen bond donor(s) and 2 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of 3-tert-Butyl-1-phenyl-2-pyrazolin-5-one?
The CAS number of 3-tert-Butyl-1-phenyl-2-pyrazolin-5-one is 7529-33-1.
What is the molecular formula of 3-tert-Butyl-1-phenyl-2-pyrazolin-5-one?
The molecular formula of 3-tert-Butyl-1-phenyl-2-pyrazolin-5-one is C13H16N2O.
What is the molecular weight of 3-tert-Butyl-1-phenyl-2-pyrazolin-5-one?
The molecular weight of 3-tert-Butyl-1-phenyl-2-pyrazolin-5-one is 216.13 g/mol.
Where can I buy 3-tert-Butyl-1-phenyl-2-pyrazolin-5-one?
You can request a quote for 3-tert-Butyl-1-phenyl-2-pyrazolin-5-one directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-tert-Butyl-1-phenyl-2-pyrazolin-5-one?
Yes, KEHONG BIO provides custom synthesis services for 3-tert-Butyl-1-phenyl-2-pyrazolin-5-one and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.